REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2omw_1_B DATA FIRST_RESID -3 DATA SEQUENCE GPLGSWVIPP ISCPENEKGE FPKNLVQIKS NRDKETKVFY SITGQGADKP DATA SEQUENCE PVGVFIIERE TGWLKVTQPL DREAIAKYIL YSHAVSSNGN AVEDPMEIVI DATA SEQUENCE TVTDA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -3 G HA2 0.000 nan 3.960 nan 0.000 0.244 -3 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 -3 G C 0.000 174.938 174.900 0.064 0.000 0.946 -3 G CA 0.000 45.124 45.100 0.041 0.000 0.502 -2 P HA -0.031 nan 4.420 nan 0.000 0.218 -2 P C 2.079 179.485 177.300 0.176 0.000 1.146 -2 P CA 0.481 63.649 63.100 0.114 0.000 0.813 -2 P CB 0.207 31.956 31.700 0.082 0.000 0.778 -1 L N -1.071 120.236 121.223 0.140 0.000 2.046 -1 L HA -0.014 4.326 4.340 -0.000 0.000 0.208 -1 L C 1.657 178.665 176.870 0.229 0.000 1.077 -1 L CA 2.213 57.163 54.840 0.183 0.000 0.747 -1 L CB -1.444 40.676 42.059 0.102 0.000 0.896 -1 L HN 0.230 nan 8.230 nan 0.000 0.432 0 G N -1.009 107.858 108.800 0.111 0.000 2.660 0 G HA2 -0.416 3.544 3.960 -0.000 0.000 0.321 0 G HA3 -0.416 3.544 3.960 -0.000 0.000 0.321 0 G C 0.741 175.625 174.900 -0.027 0.000 1.246 0 G CA 0.591 45.698 45.100 0.011 0.000 1.000 0 G HN 0.468 nan 8.290 nan 0.000 0.550 1 S N 0.284 115.899 115.700 -0.142 0.000 2.664 1 S HA 0.311 4.781 4.470 -0.000 0.000 0.245 1 S C 0.041 174.587 174.600 -0.090 0.000 1.019 1 S CA -0.292 57.838 58.200 -0.117 0.000 0.996 1 S CB 0.164 63.275 63.200 -0.149 0.000 0.878 1 S HN 0.425 nan 8.310 nan 0.000 0.493 2 W N 1.615 122.915 121.300 0.001 0.000 2.181 2 W HA 0.377 5.037 4.660 -0.000 0.000 0.335 2 W C -0.196 176.305 176.519 -0.030 0.000 1.310 2 W CA -0.364 56.978 57.345 -0.006 0.000 1.226 2 W CB 0.562 30.014 29.460 -0.014 0.000 1.155 2 W HN -0.112 nan 8.180 nan 0.000 0.565 3 V N 5.840 125.914 119.914 0.268 0.000 2.447 3 V HA 0.448 4.568 4.120 -0.000 0.000 0.292 3 V C -0.391 175.733 176.094 0.050 0.000 1.021 3 V CA -0.866 61.495 62.300 0.101 0.000 0.850 3 V CB 0.885 32.728 31.823 0.033 0.000 1.005 3 V HN 0.334 nan 8.190 nan 0.000 0.426 4 I N 6.260 126.827 120.570 -0.005 0.000 2.548 4 I HA 0.497 4.667 4.170 -0.000 0.000 0.287 4 I C -2.488 173.578 176.117 -0.085 0.000 1.103 4 I CA -1.540 59.711 61.300 -0.081 0.000 1.049 4 I CB 2.760 40.668 38.000 -0.154 0.000 1.232 4 I HN 0.467 nan 8.210 nan 0.000 0.429 5 P HA 0.432 nan 4.420 nan 0.000 0.276 5 P C -2.619 174.635 177.300 -0.078 0.000 1.244 5 P CA -1.435 61.624 63.100 -0.070 0.000 0.801 5 P CB -0.145 31.520 31.700 -0.058 0.000 1.006 6 P HA 0.193 nan 4.420 nan 0.000 0.269 6 P C -0.681 176.584 177.300 -0.058 0.000 1.209 6 P CA 0.319 63.380 63.100 -0.064 0.000 0.776 6 P CB 0.294 31.967 31.700 -0.045 0.000 0.876 7 I N 1.178 121.704 120.570 -0.074 0.000 2.389 7 I HA 0.424 4.594 4.170 -0.000 0.000 0.288 7 I C 0.261 176.351 176.117 -0.045 0.000 0.999 7 I CA -0.230 61.029 61.300 -0.069 0.000 1.129 7 I CB 1.664 39.590 38.000 -0.125 0.000 1.288 7 I HN 0.213 nan 8.210 nan 0.000 0.444 8 S N 4.930 120.626 115.700 -0.007 0.000 2.569 8 S HA 0.717 5.187 4.470 -0.000 0.000 0.280 8 S C -1.579 173.056 174.600 0.059 0.000 1.111 8 S CA -0.440 57.774 58.200 0.023 0.000 0.887 8 S CB 1.903 65.115 63.200 0.020 0.000 1.095 8 S HN 0.755 nan 8.310 nan 0.000 0.476 9 C N 4.877 124.233 119.300 0.093 0.000 2.607 9 C HA 0.648 5.108 4.460 -0.000 0.000 0.350 9 C C -2.915 172.147 174.990 0.119 0.000 1.101 9 C CA -1.510 57.584 59.018 0.126 0.000 1.282 9 C CB 0.960 28.820 27.740 0.201 0.000 1.825 9 C HN 0.705 nan 8.230 nan 0.000 0.460 10 P HA 0.152 nan 4.420 nan 0.000 0.266 10 P C -0.592 176.770 177.300 0.103 0.000 1.195 10 P CA 0.457 63.607 63.100 0.083 0.000 0.768 10 P CB 0.464 32.201 31.700 0.062 0.000 0.838 11 E N 2.215 122.470 120.200 0.092 0.000 2.345 11 E HA 0.165 4.515 4.350 -0.000 0.000 0.259 11 E C -0.143 176.508 176.600 0.085 0.000 1.117 11 E CA -0.753 55.703 56.400 0.094 0.000 0.913 11 E CB -0.071 29.676 29.700 0.080 0.000 1.057 11 E HN 0.250 nan 8.360 nan 0.000 0.432 12 N N 0.668 119.420 118.700 0.086 0.000 2.721 12 N HA -0.187 4.553 4.740 -0.000 0.000 0.249 12 N C -1.053 174.522 175.510 0.108 0.000 1.072 12 N CA 1.178 54.279 53.050 0.084 0.000 0.710 12 N CB -1.293 37.229 38.487 0.058 0.000 0.993 12 N HN 0.652 nan 8.380 nan 0.000 0.547 13 E N 0.437 120.734 120.200 0.162 0.000 2.415 13 E HA 0.109 4.459 4.350 -0.000 0.000 0.262 13 E C 0.574 177.291 176.600 0.196 0.000 1.038 13 E CA 0.232 56.727 56.400 0.159 0.000 0.921 13 E CB 0.841 30.648 29.700 0.179 0.000 0.950 13 E HN 0.079 nan 8.360 nan 0.000 0.438 14 K N 0.608 121.036 120.400 0.048 0.000 2.303 14 K HA 0.573 4.893 4.320 -0.000 0.000 0.233 14 K C 0.443 176.975 176.600 -0.114 0.000 1.046 14 K CA -0.221 56.085 56.287 0.032 0.000 0.895 14 K CB 1.462 33.969 32.500 0.011 0.000 1.220 14 K HN 0.760 nan 8.250 nan 0.000 0.470 15 G N 1.084 109.846 108.800 -0.064 0.000 2.525 15 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.248 15 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.248 15 G C -0.781 174.015 174.900 -0.173 0.000 1.238 15 G CA 0.222 45.248 45.100 -0.122 0.000 0.926 15 G HN 0.742 nan 8.290 nan 0.000 0.574 16 E N -0.343 119.714 120.200 -0.239 0.000 2.301 16 E HA 0.671 5.021 4.350 -0.000 0.000 0.275 16 E C -0.876 175.482 176.600 -0.404 0.000 1.030 16 E CA -0.752 55.538 56.400 -0.183 0.000 0.852 16 E CB 1.097 30.733 29.700 -0.107 0.000 1.060 16 E HN 0.403 nan 8.360 nan 0.000 0.401 17 F N 1.127 121.059 119.950 -0.031 0.000 2.579 17 F HA 0.446 4.972 4.527 -0.000 0.000 0.324 17 F C -1.867 173.913 175.800 -0.033 0.000 1.058 17 F CA -2.201 55.777 58.000 -0.035 0.000 0.944 17 F CB 1.195 40.169 39.000 -0.043 0.000 1.245 17 F HN 0.455 nan 8.300 nan 0.000 0.477 18 P HA 0.368 nan 4.420 nan 0.000 0.276 18 P C -1.691 175.646 177.300 0.061 0.000 1.252 18 P CA -0.776 62.438 63.100 0.190 0.000 0.802 18 P CB 0.726 32.495 31.700 0.116 0.000 1.035 19 K N 1.382 121.831 120.400 0.083 0.000 2.292 19 K HA 0.352 4.672 4.320 -0.000 0.000 0.257 19 K C -0.435 176.191 176.600 0.042 0.000 0.940 19 K CA -0.761 55.514 56.287 -0.019 0.000 0.811 19 K CB 1.338 33.787 32.500 -0.084 0.000 1.120 19 K HN 0.299 nan 8.250 nan 0.000 0.428 20 N N 3.102 121.797 118.700 -0.009 0.000 2.475 20 N HA 0.071 4.811 4.740 -0.000 0.000 0.267 20 N C 0.597 176.184 175.510 0.128 0.000 1.169 20 N CA 0.186 53.267 53.050 0.052 0.000 0.947 20 N CB 0.923 39.328 38.487 -0.137 0.000 1.061 20 N HN 0.474 nan 8.380 nan 0.000 0.466 21 L N 1.558 122.904 121.223 0.205 0.000 2.296 21 L HA 0.221 4.561 4.340 -0.000 0.000 0.193 21 L C 0.769 177.756 176.870 0.195 0.000 1.123 21 L CA 0.487 55.429 54.840 0.171 0.000 0.805 21 L CB -0.156 41.990 42.059 0.146 0.000 1.004 21 L HN 0.386 nan 8.230 nan 0.000 0.478 22 V N -3.262 116.769 119.914 0.195 0.000 3.188 22 V HA 0.420 4.540 4.120 -0.000 0.000 0.305 22 V C -1.140 174.878 176.094 -0.127 0.000 1.232 22 V CA -0.876 61.471 62.300 0.079 0.000 1.043 22 V CB 1.887 33.681 31.823 -0.049 0.000 1.068 22 V HN 0.256 nan 8.190 nan 0.000 0.439 23 Q N 1.280 120.715 119.800 -0.608 0.000 2.290 23 Q HA 0.663 5.003 4.340 -0.000 0.000 0.259 23 Q C -1.240 174.429 176.000 -0.552 0.000 0.941 23 Q CA -0.665 54.517 55.803 -1.036 0.000 0.912 23 Q CB 1.660 29.315 28.738 -1.804 0.000 1.244 23 Q HN 0.806 nan 8.270 nan 0.000 0.441 24 I N 3.609 123.884 120.570 -0.491 0.000 2.428 24 I HA 0.422 4.592 4.170 -0.000 0.000 0.296 24 I C -0.184 175.657 176.117 -0.460 0.000 0.985 24 I CA -0.351 60.740 61.300 -0.347 0.000 1.260 24 I CB 1.432 39.270 38.000 -0.269 0.000 1.389 24 I HN 0.488 nan 8.210 nan 0.000 0.484 25 K N 3.694 124.005 120.400 -0.149 0.000 2.546 25 K HA 0.430 4.750 4.320 -0.000 0.000 0.264 25 K C -1.584 175.133 176.600 0.194 0.000 0.937 25 K CA -0.461 55.781 56.287 -0.075 0.000 0.833 25 K CB 2.216 34.653 32.500 -0.105 0.000 1.378 25 K HN 0.547 nan 8.250 nan 0.000 0.432 26 S N 2.217 118.036 115.700 0.198 0.000 2.473 26 S HA 0.288 4.758 4.470 -0.000 0.000 0.307 26 S C 0.202 174.762 174.600 -0.067 0.000 1.094 26 S CA -0.652 57.494 58.200 -0.091 0.000 1.070 26 S CB 0.876 63.849 63.200 -0.378 0.000 1.019 26 S HN 0.650 nan 8.310 nan 0.000 0.480 27 N N 3.309 121.955 118.700 -0.091 0.000 2.571 27 N HA 0.040 4.780 4.740 -0.000 0.000 0.189 27 N C 1.095 176.549 175.510 -0.093 0.000 1.154 27 N CA 0.188 53.195 53.050 -0.071 0.000 0.907 27 N CB -0.030 38.426 38.487 -0.052 0.000 0.977 27 N HN 0.528 nan 8.380 nan 0.000 0.449 28 R N 1.020 121.437 120.500 -0.140 0.000 2.339 28 R HA -0.063 4.277 4.340 -0.000 0.000 0.199 28 R C 0.714 176.938 176.300 -0.127 0.000 1.018 28 R CA 0.524 56.540 56.100 -0.140 0.000 1.036 28 R CB -0.210 29.979 30.300 -0.185 0.000 0.899 28 R HN 0.440 nan 8.270 nan 0.000 0.473 29 D N 0.043 120.375 120.400 -0.113 0.000 2.312 29 D HA -0.121 4.519 4.640 -0.000 0.000 0.211 29 D C 1.297 177.551 176.300 -0.076 0.000 0.964 29 D CA 0.674 54.611 54.000 -0.104 0.000 0.877 29 D CB 0.044 40.800 40.800 -0.072 0.000 0.924 29 D HN -0.101 nan 8.370 nan 0.000 0.515 30 K N 0.487 120.850 120.400 -0.062 0.000 2.097 30 K HA -0.099 4.221 4.320 -0.000 0.000 0.205 30 K C 1.854 178.426 176.600 -0.046 0.000 1.050 30 K CA 1.340 57.599 56.287 -0.047 0.000 0.938 30 K CB -0.077 32.399 32.500 -0.040 0.000 0.718 30 K HN 0.591 nan 8.250 nan 0.000 0.442 31 E N -0.517 119.650 120.200 -0.054 0.000 2.389 31 E HA 0.021 4.371 4.350 -0.000 0.000 0.199 31 E C 0.489 177.058 176.600 -0.051 0.000 0.978 31 E CA 0.264 56.636 56.400 -0.047 0.000 0.912 31 E CB 0.412 30.085 29.700 -0.044 0.000 0.907 31 E HN -0.064 nan 8.360 nan 0.000 0.494 32 T N 0.171 114.682 114.554 -0.072 0.000 2.853 32 T HA 0.231 4.581 4.350 -0.000 0.000 0.311 32 T C -1.432 173.189 174.700 -0.131 0.000 1.307 32 T CA -0.785 61.268 62.100 -0.078 0.000 1.019 32 T CB 1.622 70.452 68.868 -0.065 0.000 1.264 32 T HN -0.202 nan 8.240 nan 0.000 0.497 33 K N 2.573 122.887 120.400 -0.143 0.000 2.416 33 K HA 0.371 4.691 4.320 -0.000 0.000 0.283 33 K C -0.592 175.697 176.600 -0.518 0.000 1.037 33 K CA -0.068 56.028 56.287 -0.317 0.000 0.995 33 K CB 0.802 33.153 32.500 -0.249 0.000 0.938 33 K HN 0.397 nan 8.250 nan 0.000 0.475 34 V N 5.349 124.857 119.914 -0.677 0.000 2.483 34 V HA 0.413 4.533 4.120 -0.000 0.000 0.295 34 V C -0.538 174.914 176.094 -1.071 0.000 1.035 34 V CA -0.764 61.097 62.300 -0.732 0.000 0.896 34 V CB 0.885 32.337 31.823 -0.618 0.000 0.986 34 V HN 0.447 nan 8.190 nan 0.000 0.447 35 F N 3.817 123.514 119.950 -0.421 0.000 2.449 35 F HA 0.622 5.149 4.527 0.000 0.000 0.342 35 F C -0.409 175.205 175.800 -0.310 0.000 1.127 35 F CA -0.750 57.089 58.000 -0.269 0.000 0.975 35 F CB 1.242 40.186 39.000 -0.093 0.000 1.146 35 F HN 0.344 nan 8.300 nan 0.000 0.444 36 Y N 1.215 121.660 120.300 0.241 0.000 2.342 36 Y HA 0.615 5.165 4.550 -0.000 0.000 0.334 36 Y C 0.342 176.377 175.900 0.225 0.000 1.067 36 Y CA -0.740 57.499 58.100 0.231 0.000 1.128 36 Y CB 1.922 40.494 38.460 0.185 0.000 1.200 36 Y HN 0.591 nan 8.280 nan 0.000 0.464 37 S N 3.041 118.988 115.700 0.411 0.000 2.588 37 S HA 0.869 5.339 4.470 -0.000 0.000 0.275 37 S C -1.130 173.682 174.600 0.353 0.000 1.130 37 S CA -0.970 57.413 58.200 0.305 0.000 0.855 37 S CB 1.490 64.809 63.200 0.197 0.000 1.116 37 S HN 0.659 nan 8.310 nan 0.000 0.472 38 I N -0.349 120.384 120.570 0.272 0.000 2.569 38 I HA 0.853 5.023 4.170 -0.000 0.000 0.296 38 I C -0.463 175.807 176.117 0.256 0.000 1.028 38 I CA -0.745 60.716 61.300 0.268 0.000 1.082 38 I CB 2.254 40.349 38.000 0.158 0.000 1.264 38 I HN 0.844 nan 8.210 nan 0.000 0.429 39 T N 1.103 115.844 114.554 0.312 0.000 2.916 39 T HA 0.969 5.319 4.350 -0.000 0.000 0.292 39 T C -0.000 174.844 174.700 0.240 0.000 1.064 39 T CA -0.400 61.849 62.100 0.247 0.000 1.011 39 T CB 1.648 70.676 68.868 0.266 0.000 1.152 39 T HN 1.815 nan 8.240 nan 0.000 0.510 40 G N 0.905 109.819 108.800 0.191 0.000 2.354 40 G HA2 0.270 4.230 3.960 -0.000 0.000 0.582 40 G HA3 0.270 4.230 3.960 -0.000 0.000 0.582 40 G C -1.658 173.346 174.900 0.173 0.000 1.316 40 G CA -1.132 44.082 45.100 0.190 0.000 0.995 40 G HN 0.908 nan 8.290 nan 0.000 0.573 41 Q N 0.299 120.207 119.800 0.181 0.000 2.286 41 Q HA 0.487 4.827 4.340 -0.000 0.000 0.265 41 Q C 1.223 177.412 176.000 0.316 0.000 1.080 41 Q CA 1.279 57.200 55.803 0.198 0.000 0.906 41 Q CB 0.806 29.640 28.738 0.160 0.000 1.227 41 Q HN 2.431 nan 8.270 nan 0.000 0.409 42 G N 0.847 109.812 108.800 0.275 0.000 2.231 42 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.206 42 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.206 42 G C 0.460 175.494 174.900 0.224 0.000 0.996 42 G CA 0.195 45.473 45.100 0.296 0.000 0.645 42 G HN 0.797 nan 8.290 nan 0.000 0.498 43 A N 0.824 123.763 122.820 0.199 0.000 2.392 43 A HA 0.564 4.884 4.320 -0.000 0.000 0.217 43 A C 1.678 179.330 177.584 0.114 0.000 2.391 43 A CA 1.489 53.624 52.037 0.163 0.000 1.329 43 A CB -0.272 18.831 19.000 0.171 0.000 1.199 43 A HN 0.585 nan 8.150 nan 0.000 0.527 44 D N -0.029 120.437 120.400 0.109 0.000 2.350 44 D HA 0.127 4.767 4.640 -0.000 0.000 0.213 44 D C 0.238 176.580 176.300 0.069 0.000 1.031 44 D CA 0.392 54.439 54.000 0.078 0.000 0.861 44 D CB 0.118 40.959 40.800 0.068 0.000 0.926 44 D HN 0.350 nan 8.370 nan 0.000 0.520 45 K N 0.476 120.928 120.400 0.087 0.000 2.328 45 K HA 0.481 4.801 4.320 -0.000 0.000 0.246 45 K C -2.829 173.823 176.600 0.086 0.000 0.955 45 K CA -2.395 53.938 56.287 0.078 0.000 0.817 45 K CB 2.105 34.656 32.500 0.084 0.000 1.208 45 K HN -0.223 nan 8.250 nan 0.000 0.432 46 P HA -0.039 nan 4.420 nan 0.000 0.262 46 P C -2.471 174.888 177.300 0.098 0.000 1.182 46 P CA -0.612 62.528 63.100 0.067 0.000 0.761 46 P CB -0.176 31.552 31.700 0.047 0.000 0.795 47 P HA 0.006 nan 4.420 nan 0.000 0.276 47 P C -0.210 177.125 177.300 0.058 0.000 1.264 47 P CA 0.024 63.168 63.100 0.073 0.000 0.769 47 P CB 0.410 32.156 31.700 0.077 0.000 0.840 48 V N 1.967 121.902 119.914 0.035 0.000 2.775 48 V HA 0.549 4.669 4.120 -0.000 0.000 0.299 48 V C 1.235 177.328 176.094 -0.001 0.000 1.062 48 V CA 0.825 63.145 62.300 0.033 0.000 1.063 48 V CB 0.008 31.852 31.823 0.035 0.000 0.994 48 V HN 0.920 nan 8.190 nan 0.000 0.483 49 G N 3.008 111.812 108.800 0.006 0.000 2.155 49 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.257 49 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.257 49 G C 0.454 175.283 174.900 -0.117 0.000 0.983 49 G CA 0.462 45.546 45.100 -0.026 0.000 0.676 49 G HN 1.303 nan 8.290 nan 0.000 0.528 50 V N -1.013 118.785 119.914 -0.193 0.000 2.358 50 V HA 0.148 4.268 4.120 -0.000 0.000 0.246 50 V C 1.244 176.875 176.094 -0.772 0.000 1.047 50 V CA 1.881 63.886 62.300 -0.492 0.000 1.035 50 V CB -0.386 31.103 31.823 -0.557 0.000 0.658 50 V HN 0.346 nan 8.190 nan 0.000 0.452 51 F N -0.248 119.632 119.950 -0.117 0.000 2.508 51 F HA 0.717 5.244 4.527 0.000 0.000 0.325 51 F C -0.099 175.693 175.800 -0.014 0.000 1.090 51 F CA -1.247 56.706 58.000 -0.077 0.000 0.945 51 F CB 1.404 40.335 39.000 -0.116 0.000 1.156 51 F HN -0.060 nan 8.300 nan 0.000 0.463 52 I N 1.030 121.713 120.570 0.189 0.000 2.865 52 I HA 0.735 4.905 4.170 -0.000 0.000 0.302 52 I C -1.644 174.571 176.117 0.164 0.000 1.140 52 I CA -0.981 60.407 61.300 0.146 0.000 1.021 52 I CB 2.730 40.789 38.000 0.099 0.000 1.233 52 I HN 0.635 nan 8.210 nan 0.000 0.427 53 I N 2.282 122.946 120.570 0.157 0.000 2.689 53 I HA 0.404 4.574 4.170 -0.000 0.000 0.299 53 I C -0.640 175.586 176.117 0.181 0.000 1.059 53 I CA -0.482 60.917 61.300 0.165 0.000 1.055 53 I CB 2.094 40.186 38.000 0.154 0.000 1.243 53 I HN 0.616 nan 8.210 nan 0.000 0.425 54 E N 6.597 126.917 120.200 0.200 0.000 2.129 54 E HA 0.141 4.491 4.350 -0.000 0.000 0.283 54 E C 0.615 177.365 176.600 0.250 0.000 1.080 54 E CA -0.059 56.468 56.400 0.211 0.000 0.867 54 E CB 1.185 31.026 29.700 0.235 0.000 1.056 54 E HN 0.544 nan 8.360 nan 0.000 0.404 55 R N 2.747 123.401 120.500 0.256 0.000 2.140 55 R HA -0.229 4.111 4.340 -0.000 0.000 0.250 55 R C 1.107 177.650 176.300 0.404 0.000 1.150 55 R CA 1.891 58.186 56.100 0.326 0.000 0.966 55 R CB 0.306 30.768 30.300 0.270 0.000 0.869 55 R HN 0.509 nan 8.270 nan 0.000 0.445 56 E N -1.921 118.477 120.200 0.329 0.000 2.276 56 E HA -0.047 4.303 4.350 -0.000 0.000 0.193 56 E C 1.611 178.357 176.600 0.243 0.000 0.983 56 E CA 1.321 57.875 56.400 0.256 0.000 0.861 56 E CB 0.524 30.355 29.700 0.218 0.000 0.817 56 E HN 0.476 nan 8.360 nan 0.000 0.485 57 T N -3.404 111.291 114.554 0.235 0.000 3.014 57 T HA 0.240 4.590 4.350 -0.000 0.000 0.250 57 T C 1.609 176.263 174.700 -0.076 0.000 1.060 57 T CA 0.573 62.766 62.100 0.154 0.000 1.040 57 T CB 0.743 69.784 68.868 0.288 0.000 0.971 57 T HN 0.212 nan 8.240 nan 0.000 0.497 58 G N 0.739 109.487 108.800 -0.087 0.000 2.162 58 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.260 58 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.260 58 G C -0.107 174.604 174.900 -0.316 0.000 0.976 58 G CA -0.148 44.680 45.100 -0.453 0.000 0.655 58 G HN 0.628 nan 8.290 nan 0.000 0.533 59 W N -0.054 121.209 121.300 -0.060 0.000 2.469 59 W HA 0.550 5.210 4.660 0.000 0.000 0.321 59 W C 0.681 177.202 176.519 0.003 0.000 1.415 59 W CA -0.642 56.687 57.345 -0.027 0.000 1.308 59 W CB 0.428 29.887 29.460 -0.001 0.000 1.368 59 W HN 0.234 nan 8.180 nan 0.000 0.546 60 L N 5.934 127.292 121.223 0.225 0.000 2.276 60 L HA 0.380 4.720 4.340 -0.000 0.000 0.286 60 L C -0.429 176.584 176.870 0.237 0.000 1.061 60 L CA -0.091 54.852 54.840 0.173 0.000 0.807 60 L CB 0.149 42.243 42.059 0.058 0.000 1.177 60 L HN 0.309 nan 8.230 nan 0.000 0.429 61 K N 3.442 123.979 120.400 0.228 0.000 2.395 61 K HA 0.673 4.993 4.320 -0.000 0.000 0.247 61 K C -1.630 175.113 176.600 0.237 0.000 0.973 61 K CA -0.938 55.475 56.287 0.211 0.000 0.828 61 K CB 2.627 35.218 32.500 0.152 0.000 1.272 61 K HN 0.368 nan 8.250 nan 0.000 0.439 62 V N 1.453 121.481 119.914 0.190 0.000 2.547 62 V HA 0.270 4.390 4.120 -0.000 0.000 0.299 62 V C 0.587 176.715 176.094 0.057 0.000 1.040 62 V CA -0.094 62.213 62.300 0.012 0.000 0.913 62 V CB 1.614 33.459 31.823 0.038 0.000 0.992 62 V HN 1.014 nan 8.190 nan 0.000 0.449 63 T N 2.287 116.745 114.554 -0.160 0.000 3.040 63 T HA 0.309 4.659 4.350 -0.000 0.000 0.250 63 T C 0.235 174.621 174.700 -0.524 0.000 1.058 63 T CA 0.452 62.468 62.100 -0.140 0.000 0.988 63 T CB -0.130 68.649 68.868 -0.148 0.000 0.993 63 T HN 0.904 nan 8.240 nan 0.000 0.519 64 Q N -0.543 118.741 119.800 -0.860 0.000 2.687 64 Q HA 0.562 4.902 4.340 -0.000 0.000 0.295 64 Q C -3.478 171.977 176.000 -0.908 0.000 0.920 64 Q CA -2.356 52.677 55.803 -1.283 0.000 0.766 64 Q CB 0.492 28.855 28.738 -0.624 0.000 1.467 64 Q HN -0.086 nan 8.270 nan 0.000 0.415 65 P HA 0.146 nan 4.420 nan 0.000 0.269 65 P C -0.869 176.378 177.300 -0.089 0.000 1.209 65 P CA 0.062 63.093 63.100 -0.114 0.000 0.776 65 P CB 0.453 32.143 31.700 -0.017 0.000 0.876 66 L N 1.711 122.946 121.223 0.020 0.000 2.332 66 L HA 0.605 4.945 4.340 -0.000 0.000 0.269 66 L C 0.075 176.994 176.870 0.081 0.000 1.016 66 L CA -0.521 54.361 54.840 0.070 0.000 0.809 66 L CB 1.320 43.469 42.059 0.150 0.000 1.280 66 L HN 0.265 nan 8.230 nan 0.000 0.447 67 D N -0.040 120.419 120.400 0.097 0.000 2.386 67 D HA 0.185 4.825 4.640 -0.000 0.000 0.247 67 D C 0.566 176.907 176.300 0.068 0.000 1.336 67 D CA -0.478 53.562 54.000 0.067 0.000 0.976 67 D CB 1.324 42.149 40.800 0.042 0.000 1.257 67 D HN 0.423 nan 8.370 nan 0.000 0.570 68 R N 2.365 122.905 120.500 0.066 0.000 2.117 68 R HA -0.143 4.197 4.340 -0.000 0.000 0.243 68 R C 0.952 177.262 176.300 0.016 0.000 1.143 68 R CA 1.312 57.440 56.100 0.047 0.000 0.968 68 R CB 0.285 30.612 30.300 0.045 0.000 0.863 68 R HN 0.391 nan 8.270 nan 0.000 0.444 69 E N -0.009 120.201 120.200 0.016 0.000 2.204 69 E HA -0.145 4.205 4.350 -0.000 0.000 0.195 69 E C 1.696 178.294 176.600 -0.003 0.000 0.990 69 E CA 1.207 57.610 56.400 0.005 0.000 0.821 69 E CB -0.069 29.636 29.700 0.008 0.000 0.750 69 E HN 0.491 nan 8.360 nan 0.000 0.477 70 A N 0.700 123.521 122.820 0.002 0.000 1.850 70 A HA 0.113 4.433 4.320 -0.000 0.000 0.212 70 A C 1.233 178.795 177.584 -0.036 0.000 1.208 70 A CA 0.571 52.604 52.037 -0.007 0.000 0.609 70 A CB 0.250 19.256 19.000 0.009 0.000 0.860 70 A HN 0.129 nan 8.150 nan 0.000 0.448 71 I N -1.582 118.959 120.570 -0.050 0.000 2.500 71 I HA 0.405 4.575 4.170 -0.000 0.000 0.286 71 I C 0.686 176.720 176.117 -0.139 0.000 1.063 71 I CA -0.321 60.877 61.300 -0.171 0.000 1.062 71 I CB 2.140 39.929 38.000 -0.352 0.000 1.223 71 I HN 0.193 nan 8.210 nan 0.000 0.435 72 A N 5.104 127.846 122.820 -0.129 0.000 2.030 72 A HA 0.206 4.526 4.320 -0.000 0.000 0.215 72 A C 0.832 178.384 177.584 -0.052 0.000 1.164 72 A CA 0.956 52.961 52.037 -0.053 0.000 0.697 72 A CB 0.215 19.192 19.000 -0.039 0.000 0.827 72 A HN 0.629 nan 8.150 nan 0.000 0.457 73 K N -0.924 119.373 120.400 -0.172 0.000 2.535 73 K HA 0.541 4.861 4.320 -0.000 0.000 0.251 73 K C -2.144 174.304 176.600 -0.252 0.000 0.942 73 K CA -0.466 55.753 56.287 -0.113 0.000 0.798 73 K CB 1.342 33.796 32.500 -0.076 0.000 1.267 73 K HN 0.199 nan 8.250 nan 0.000 0.434 74 Y N 3.469 123.755 120.300 -0.023 0.000 2.364 74 Y HA 0.484 5.033 4.550 -0.000 0.000 0.340 74 Y C -0.106 175.736 175.900 -0.097 0.000 0.975 74 Y CA -0.843 57.240 58.100 -0.030 0.000 1.089 74 Y CB 1.404 39.851 38.460 -0.021 0.000 1.192 74 Y HN 0.299 nan 8.280 nan 0.000 0.454 75 I N 5.535 126.154 120.570 0.081 0.000 2.328 75 I HA 0.374 4.544 4.170 -0.000 0.000 0.287 75 I C -0.704 175.424 176.117 0.018 0.000 1.012 75 I CA -0.242 61.053 61.300 -0.009 0.000 1.195 75 I CB 0.539 38.537 38.000 -0.003 0.000 1.350 75 I HN 0.417 nan 8.210 nan 0.000 0.464 76 L N 5.727 126.891 121.223 -0.099 0.000 2.279 76 L HA 0.581 4.921 4.340 -0.000 0.000 0.262 76 L C -1.347 175.393 176.870 -0.217 0.000 1.019 76 L CA -1.072 53.743 54.840 -0.043 0.000 0.823 76 L CB 1.964 43.977 42.059 -0.077 0.000 1.358 76 L HN 0.341 nan 8.230 nan 0.000 0.432 77 Y N -0.204 120.058 120.300 -0.064 0.000 2.346 77 Y HA 0.289 4.839 4.550 -0.000 0.000 0.332 77 Y C 0.204 175.974 175.900 -0.218 0.000 0.985 77 Y CA -0.685 57.309 58.100 -0.177 0.000 1.112 77 Y CB 2.293 40.667 38.460 -0.145 0.000 1.170 77 Y HN 0.517 nan 8.280 nan 0.000 0.447 78 S N 3.461 119.004 115.700 -0.262 0.000 2.562 78 S HA 0.526 4.996 4.470 -0.000 0.000 0.275 78 S C -0.851 173.658 174.600 -0.152 0.000 1.281 78 S CA -0.590 57.494 58.200 -0.194 0.000 1.045 78 S CB 0.695 63.622 63.200 -0.455 0.000 0.962 78 S HN 0.670 nan 8.310 nan 0.000 0.503 79 H N 0.457 119.750 119.070 0.371 0.000 2.690 79 H HA 0.723 5.279 4.556 0.000 0.000 0.368 79 H C -0.747 174.880 175.328 0.499 0.000 1.150 79 H CA -0.833 55.483 56.048 0.446 0.000 1.174 79 H CB 2.151 32.066 29.762 0.255 0.000 1.684 79 H HN 0.928 nan 8.280 nan 0.000 0.538 80 A N 2.232 125.298 122.820 0.411 0.000 2.402 80 A HA 0.541 4.861 4.320 -0.000 0.000 0.291 80 A C -0.580 176.989 177.584 -0.024 0.000 1.051 80 A CA -0.611 51.438 52.037 0.020 0.000 0.716 80 A CB 0.876 19.699 19.000 -0.295 0.000 1.223 80 A HN 0.443 nan 8.150 nan 0.000 0.425 81 V N -0.014 119.881 119.914 -0.031 0.000 3.040 81 V HA 0.928 5.047 4.120 -0.000 0.000 0.312 81 V C 0.154 176.289 176.094 0.068 0.000 1.115 81 V CA -0.375 61.943 62.300 0.031 0.000 0.998 81 V CB 1.437 33.306 31.823 0.077 0.000 1.042 81 V HN 1.040 nan 8.190 nan 0.000 0.433 82 S N 1.032 116.777 115.700 0.075 0.000 2.713 82 S HA 0.366 4.836 4.470 -0.000 0.000 0.277 82 S C 1.423 176.168 174.600 0.241 0.000 1.168 82 S CA 0.298 58.574 58.200 0.125 0.000 0.994 82 S CB 1.436 64.660 63.200 0.039 0.000 1.054 82 S HN 1.003 nan 8.310 nan 0.000 0.555 83 S N 1.854 117.721 115.700 0.279 0.000 2.402 83 S HA -0.112 4.358 4.470 -0.000 0.000 0.233 83 S C 1.486 176.089 174.600 0.006 0.000 1.030 83 S CA 1.273 59.572 58.200 0.166 0.000 1.003 83 S CB -0.550 62.752 63.200 0.171 0.000 0.813 83 S HN 0.656 nan 8.310 nan 0.000 0.477 84 N N 0.291 119.005 118.700 0.024 0.000 2.494 84 N HA 0.067 4.807 4.740 -0.000 0.000 0.182 84 N C 1.416 176.917 175.510 -0.015 0.000 1.076 84 N CA 0.929 53.977 53.050 -0.004 0.000 0.908 84 N CB 0.032 38.521 38.487 0.003 0.000 0.967 84 N HN 0.545 nan 8.380 nan 0.000 0.449 85 G N -0.027 108.769 108.800 -0.005 0.000 2.194 85 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.236 85 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.236 85 G C -0.134 174.772 174.900 0.010 0.000 0.987 85 G CA -0.302 44.793 45.100 -0.008 0.000 0.635 85 G HN 0.343 nan 8.290 nan 0.000 0.520 86 N N 1.349 120.057 118.700 0.014 0.000 2.497 86 N HA 0.569 5.309 4.740 -0.000 0.000 0.271 86 N C 0.449 175.971 175.510 0.018 0.000 1.142 86 N CA 0.755 53.814 53.050 0.014 0.000 0.965 86 N CB 1.269 39.760 38.487 0.007 0.000 1.077 86 N HN 0.747 nan 8.380 nan 0.000 0.462 87 A N 1.382 124.220 122.820 0.029 0.000 2.492 87 A HA 0.155 4.475 4.320 -0.000 0.000 0.254 87 A C 1.300 178.880 177.584 -0.007 0.000 1.091 87 A CA -0.475 51.584 52.037 0.037 0.000 0.768 87 A CB -0.167 18.884 19.000 0.085 0.000 1.028 87 A HN 0.706 nan 8.150 nan 0.000 0.498 88 V N -0.790 119.091 119.914 -0.057 0.000 3.506 88 V HA 0.257 4.377 4.120 -0.000 0.000 0.263 88 V C 0.311 176.304 176.094 -0.167 0.000 1.203 88 V CA 0.559 62.791 62.300 -0.113 0.000 1.133 88 V CB -0.674 31.057 31.823 -0.153 0.000 0.802 88 V HN 0.688 nan 8.190 nan 0.000 0.459 89 E N 0.707 120.816 120.200 -0.152 0.000 2.393 89 E HA 0.395 4.745 4.350 -0.000 0.000 0.273 89 E C -1.617 175.043 176.600 0.100 0.000 0.918 89 E CA -0.586 55.717 56.400 -0.162 0.000 0.773 89 E CB 2.313 31.649 29.700 -0.605 0.000 1.275 89 E HN 0.300 nan 8.360 nan 0.000 0.451 90 D N 1.705 122.222 120.400 0.195 0.000 2.312 90 D HA 0.213 4.853 4.640 -0.000 0.000 0.252 90 D C -2.385 174.153 176.300 0.397 0.000 1.150 90 D CA -1.687 52.459 54.000 0.243 0.000 0.870 90 D CB 0.718 41.631 40.800 0.189 0.000 1.153 90 D HN -0.149 nan 8.370 nan 0.000 0.457 91 P HA -0.028 nan 4.420 nan 0.000 0.260 91 P C -0.669 176.711 177.300 0.134 0.000 1.172 91 P CA 0.087 63.270 63.100 0.139 0.000 0.760 91 P CB 0.283 31.971 31.700 -0.020 0.000 0.773 92 M N 3.247 122.722 119.600 -0.209 0.000 2.157 92 M HA 0.176 4.656 4.480 -0.000 0.000 0.354 92 M C 0.093 176.076 176.300 -0.529 0.000 1.170 92 M CA -0.466 54.559 55.300 -0.459 0.000 1.060 92 M CB 0.473 32.408 32.600 -1.108 0.000 1.615 92 M HN 0.210 nan 8.290 nan 0.000 0.460 93 E N 5.520 125.361 120.200 -0.597 0.000 2.324 93 E HA 0.319 4.669 4.350 -0.000 0.000 0.271 93 E C -1.266 174.968 176.600 -0.611 0.000 1.028 93 E CA -0.166 55.625 56.400 -1.016 0.000 0.890 93 E CB 0.267 29.479 29.700 -0.813 0.000 1.004 93 E HN 0.729 nan 8.360 nan 0.000 0.431 94 I N 2.127 122.359 120.570 -0.564 0.000 2.410 94 I HA 0.395 4.565 4.170 -0.000 0.000 0.286 94 I C -0.815 175.121 176.117 -0.303 0.000 1.009 94 I CA -1.145 59.925 61.300 -0.384 0.000 1.111 94 I CB 1.720 39.503 38.000 -0.362 0.000 1.262 94 I HN 0.155 nan 8.210 nan 0.000 0.443 95 V N 7.785 127.557 119.914 -0.235 0.000 2.383 95 V HA 0.464 4.584 4.120 -0.000 0.000 0.275 95 V C 0.085 176.090 176.094 -0.148 0.000 1.036 95 V CA -0.371 61.829 62.300 -0.167 0.000 0.889 95 V CB 1.416 33.160 31.823 -0.132 0.000 0.985 95 V HN 0.610 nan 8.190 nan 0.000 0.459 96 I N 6.051 126.541 120.570 -0.133 0.000 2.328 96 I HA 0.321 4.491 4.170 -0.000 0.000 0.287 96 I C 0.280 176.417 176.117 0.034 0.000 1.012 96 I CA -0.203 61.022 61.300 -0.124 0.000 1.195 96 I CB 1.567 39.332 38.000 -0.390 0.000 1.350 96 I HN 0.453 nan 8.210 nan 0.000 0.464 97 T N 5.741 120.311 114.554 0.026 0.000 2.845 97 T HA 0.366 4.716 4.350 -0.000 0.000 0.288 97 T C 0.103 174.867 174.700 0.107 0.000 0.980 97 T CA -0.443 61.691 62.100 0.057 0.000 1.071 97 T CB 1.745 70.624 68.868 0.020 0.000 0.941 97 T HN 0.191 nan 8.240 nan 0.000 0.487 98 V N 4.410 124.404 119.914 0.133 0.000 2.407 98 V HA 0.528 4.648 4.120 -0.000 0.000 0.278 98 V C 0.853 177.000 176.094 0.090 0.000 1.037 98 V CA -0.746 61.645 62.300 0.151 0.000 0.900 98 V CB 0.971 32.915 31.823 0.201 0.000 0.983 98 V HN 1.134 nan 8.190 nan 0.000 0.459 99 T N 0.427 115.030 114.554 0.081 0.000 2.905 99 T HA 0.476 4.826 4.350 -0.000 0.000 0.283 99 T C -0.422 174.310 174.700 0.054 0.000 1.031 99 T CA -0.887 61.246 62.100 0.055 0.000 1.002 99 T CB 1.591 70.485 68.868 0.044 0.000 1.200 99 T HN 0.710 nan 8.240 nan 0.000 0.560 100 D N 0.218 120.641 120.400 0.040 0.000 2.382 100 D HA 0.493 5.133 4.640 -0.000 0.000 0.240 100 D C 0.007 176.330 176.300 0.038 0.000 1.146 100 D CA -0.436 53.585 54.000 0.036 0.000 0.897 100 D CB 0.893 41.708 40.800 0.026 0.000 1.197 100 D HN 1.068 nan 8.370 nan 0.000 0.432 101 A N 0.000 122.842 122.820 0.037 0.000 2.254 101 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 101 A CA 0.000 52.057 52.037 0.034 0.000 0.836 101 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 101 A HN 0.000 nan 8.150 nan 0.000 0.486